[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 749311
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(noc1CN(Cc1cc(n[nH]1)C(C)(C)C)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H25N5O/c1-13-8-6-7-9-15(13)18-20-17(25-23-18)12-24(5)11-14-10-16(22-21-14)19(2,3)4/h6-10H,11-12H2,1-5H3,(H,21,22)
• InChIKey: JUUGLFKXOQFNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.423602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1402636
• LogD (pH = 7.4): 4.620681
• Log P: 4.6320314
• 摩尔折射率: 111.4675 cm^3
• 极化性: 38.213932 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6